Effects of functionalization of carbon nanotubes on their dispersion in an ethylene glycol-water binary mixture--a molecular dynamics and ONIOM investigation.
作者： Kanagasabai Balamurugan , Prathab Baskar , Ravva Mahesh Kumar , Sumitesh Das , Venkatesan Subramanian
DOI: 10.1039/C4CP03397C
关键词: Molecule 、 Dispersion (chemistry) 、 Computational chemistry 、 Carbon nanotube 、 Chemical engineering 、 Surface modification 、 Interaction energy 、 Molecular dynamics 、 Ethylene glycol 、 ONIOM 、 Materials science
摘要: The present work utilizes classical molecular dynamics simulations to investigate the covalent functionalization of carbon nanotubes (CNTs) and their interaction with ethylene glycol (EG) water molecules. MD simulation reveals dispersion functionalized prevention aggregation in aqueous medium. Further, residue-wise radial distribution function (RRDF) atomic (ARDF) calculations illustrate extent –OH –COOH CNTs molecules non-functionalized CNT surface EG. As presence number increases, enhancement propensity for can be observed. However, same trend decreases EG In addition, ONIOM (M06-2X/6-31+G**:AM1) have also been carried out on model systems quantitatively determine energy (IE). It is found from these that relative highly favorable when compared
rsc.org
harvard.edu
sci-hub.se 参考文章(45)
Stanislaus S. Wong, Ernesto Joselevich, Adam T. Woolley, Chin Li Cheung, Charles M. Lieber, Covalently functionalized nanotubes as nanometre- sized probes in chemistry and biology Nature. ,vol. 394, pp. 52- 55 ,(1998) , 10.1038/27873
Jacopo Buongiorno, David C. Venerus, Naveen Prabhat, Thomas McKrell, Jessica Townsend, Rebecca Christianson, Yuriy V. Tolmachev, Pawel Keblinski, Lin-wen Hu, Jorge L. Alvarado, In Cheol Bang, Sandra W. Bishnoi, Marco Bonetti, Frank Botz, Anselmo Cecere, Yun Chang, Gang Chen, Haisheng Chen, Sung Jae Chung, Minking K. Chyu, Sarit K. Das, Roberto Di Paola, Yulong Ding, Frank Dubois, Grzegorz Dzido, Jacob Eapen, Werner Escher, Denis Funfschilling, Quentin Galand, Jinwei Gao, Patricia E. Gharagozloo, Kenneth E. Goodson, Jorge Gustavo Gutierrez, Haiping Hong, Mark Horton, Kyo Sik Hwang, Carlo S. Iorio, Seok Pil Jang, Andrzej B. Jarzebski, Yiran Jiang, Liwen Jin, Stephan Kabelac, Aravind Kamath, Mark A. Kedzierski, Lim Geok Kieng, Chongyoup Kim, Ji-Hyun Kim, Seokwon Kim, Seung Hyun Lee, Kai Choong Leong, Indranil Manna, Bruno Michel, Rui Ni, Hrishikesh E. Patel, John Philip, Dimos Poulikakos, Cecile Reynaud, Raffaele Savino, Pawan K. Singh, Pengxiang Song, Thirumalachari Sundararajan, Elena Timofeeva, Todd Tritcak, Aleksandr N. Turanov, Stefan Van Vaerenbergh, Dongsheng Wen, Sanjeeva Witharana, Chun Yang, Wei-Hsun Yeh, Xiao-Zheng Zhao, Sheng-Qi Zhou, A benchmark study on the thermal conductivity of nanofluids Journal of Applied Physics. ,vol. 106, pp. 094312- ,(2009) , 10.1063/1.3245330
Berk Hess, Carsten Kutzner, David van der Spoel, Erik Lindahl, GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation Journal of Chemical Theory and Computation. ,vol. 4, pp. 435- 447 ,(2008) , 10.1021/CT700301Q
Mats Svensson, Stéphane Humbel, Robert D. J. Froese, Toshiaki Matsubara, Stefan Sieber, Keiji Morokuma, ONIOM: A Multilayered Integrated MO + MM Method for Geometry Optimizations and Single Point Energy Predictions. A Test for Diels−Alder Reactions and Pt(P(t-Bu)3)2 + H2 Oxidative Addition The Journal of Physical Chemistry. ,vol. 100, pp. 19357- 19363 ,(1996) , 10.1021/JP962071J
H.J.C. Berendsen, D. van der Spoel, R. van Drunen, GROMACS: A message-passing parallel molecular dynamics implementation Computer Physics Communications. ,vol. 91, pp. 43- 56 ,(1995) , 10.1016/0010-4655(95)00042-E
Yung-Sheng Lin, Pai-Yi Hsiao, Ching-Chang Chieng, Constructing a force interaction model for thermal conductivity computation using molecular dynamics simulation: Ethylene glycol as an example Journal of Chemical Physics. ,vol. 134, pp. 154509- ,(2011) , 10.1063/1.3578184
Ya-Ping Sun, Kefu Fu, Yi Lin, Weijie Huang, Functionalized Carbon Nanotubes: Properties and Applications Accounts of Chemical Research. ,vol. 35, pp. 1096- 1104 ,(2002) , 10.1021/AR010160V
Sandip Niyogi, Crystal G. Densmore, Stephen K. Doorn, Electrolyte Tuning of Surfactant Interfacial Behavior for Enhanced Density-Based Separations of Single-Walled Carbon Nanotubes Journal of the American Chemical Society. ,vol. 131, pp. 1144- 1153 ,(2009) , 10.1021/JA807785E
Naoto Saito, Hisao Haniu, Yuki Usui, Kaoru Aoki, Kazuo Hara, Seiji Takanashi, Masayuki Shimizu, Nobuyo Narita, Masanori Okamoto, Shinsuke Kobayashi, Hiroki Nomura, Hiroyuki Kato, Naoyuki Nishimura, Seiichi Taruta, Morinobu Endo, Safe clinical use of carbon nanotubes as innovative biomaterials. Chemical Reviews. ,vol. 114, pp. 6040- 6079 ,(2014) , 10.1021/CR400341H
Matteo Calvaresi, Francesco Zerbetto, The devil and holy water: protein and carbon nanotube hybrids. Accounts of Chemical Research. ,vol. 46, pp. 2454- 2463 ,(2013) , 10.1021/AR300347D